N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide

C17H28N4O — CID 138382007

IUPACN-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)N[C@H]2CCCN3CCC[C@@H]23)c(C)c1C
InChIInChI=1S/C17H28N4O/c1-12-13(2)19-21(14(12)3)11-8-17(22)18-15-6-4-9-20-10-5-7-16(15)20/h15-16H,4-11H2,1-3H3,(H,18,22)/t15-,16-/m0/s1
InChIKeySAFICYKMMDEUMP-HOTGVXAUSA-N
MW304.44 g/mol
LogP1.94
Rot. Bonds4

About N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide

N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide (PubChem CID 138382007) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
PubChem CID138382007
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC NameN-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)N[C@H]2CCCN3CCC[C@@H]23)c(C)c1C
InChIInChI=1S/C17H28N4O/c1-12-13(2)19-21(14(12)3)11-8-17(22)18-15-6-4-9-20-10-5-7-16(15)20/h15-16H,4-11H2,1-3H3,(H,18,22)/t15-,16-/m0/s1
InChIKeySAFICYKMMDEUMP-HOTGVXAUSA-N
XLogP1.94
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[(7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide (CID 138382007) is N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide is Cc1nn(CCC(=O)N[C@H]2CCCN3CCC[C@@H]23)c(C)c1C.
What is the InChIKey of N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide?
The InChIKey is SAFICYKMMDEUMP-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H28N4O/c1-12-13(2)19-21(14(12)3)11-8-17(22)18-15-6-4-9-20-10-5-7-16(15)20/h15-16H,4-11H2,1-3H3,(H,18,22)/t15-,16-/m0/s1.
What are the key properties of N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide?
N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide has a molecular weight of 304.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 138382007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).